2,9,10-trimethyl-5,11-bis(2,4,6-trimethylphenyl)-3,13-dioxa-4,6,9,12-tetrazatricyclo[8.3.0.02,6]trideca-4,11-diene

C28H36N4O2 — CID 14913500

IUPAC2,9,10-trimethyl-5,11-bis(2,4,6-trimethylphenyl)-3,13-dioxa-4,6,9,12-tetrazatricyclo[8.3.0.02,6]trideca-4,11-diene
SMILESCc1cc(C)c(C2=NOC3(C)C4ON=C(c5c(C)cc(C)cc5C)C4(C)N(C)CCN23)c(C)c1
InChIInChI=1S/C28H36N4O2/c1-16-12-18(3)22(19(4)13-16)24-27(7)26(33-29-24)28(8)32(11-10-31(27)9)25(30-34-28)23-20(5)14-17(2)15-21(23)6/h12-15,26H,10-11H2,1-9H3
InChIKeyUWAQJKSGWDLXSG-UHFFFAOYSA-N
MW460.62 g/mol
LogP4.75
Rot. Bonds2

About 2,9,10-trimethyl-5,11-bis(2,4,6-trimethylphenyl)-3,13-dioxa-4,6,9,12-tetrazatricyclo[8.3.0.02,6]trideca-4,11-diene

2,9,10-trimethyl-5,11-bis(2,4,6-trimethylphenyl)-3,13-dioxa-4,6,9,12-tetrazatricyclo[8.3.0.02,6]trideca-4,11-diene (PubChem CID 14913500) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 2,9,10-trimethyl-5,11-bis(2,4,6-trimethylphenyl)-3,13-dioxa-4,6,9,12-tetrazatricyclo[8.3.0.02,6]trideca-4,11-diene.

Molecular Properties

Compound Name2,9,10-trimethyl-5,11-bis(2,4,6-trimethylphenyl)-3,13-dioxa-4,6,9,12-tetrazatricyclo[8.3.0.02,6]trideca-4,11-diene
PubChem CID14913500
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC Name2,9,10-trimethyl-5,11-bis(2,4,6-trimethylphenyl)-3,13-dioxa-4,6,9,12-tetrazatricyclo[8.3.0.02,6]trideca-4,11-diene
SMILESCc1cc(C)c(C2=NOC3(C)C4ON=C(c5c(C)cc(C)cc5C)C4(C)N(C)CCN23)c(C)c1
InChIInChI=1S/C28H36N4O2/c1-16-12-18(3)22(19(4)13-16)24-27(7)26(33-29-24)28(8)32(11-10-31(27)9)25(30-34-28)23-20(5)14-17(2)15-21(23)6/h12-15,26H,10-11H2,1-9H3
InChIKeyUWAQJKSGWDLXSG-UHFFFAOYSA-N
XLogP4.75
TPSA49.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,9,10-trimethyl-5,11-bis(2,4,6-trimethylphenyl)-3,13-dioxa-4,6,9,12-tetrazatricyclo[8.3.0.02,6]trideca-4,11-diene with MolForge

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Related Compounds

(1R,3S)-1,3-dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 14642130
(1R,3R)-1,3-dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 14642131
(5S,9'aR)-7'-methyl-9'a-phenyl-3,3'-bis(2,4,6-trimethylphenyl)spiro[4H-1,2-oxazole-5,8'-6,9-dihydro-5H-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine]
CID 11329892
(5S,9'aS)-7',9'a-dimethyl-3,3'-bis(2,4,6-trimethylphenyl)spiro[4H-1,2-oxazole-5,8'-6,9-dihydro-5H-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine]
CID 11374600
1,3-Dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 14642129
7'-methyl-9'a-phenyl-3,3'-bis(2,4,6-trimethylphenyl)spiro[4H-1,2-oxazole-5,8'-6,9-dihydro-5H-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine]
CID 72803743
7',9'a-dimethyl-3,3'-bis(2,4,6-trimethylphenyl)spiro[4H-1,2-oxazole-5,8'-6,9-dihydro-5H-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine]
CID 72821975
(1S,3S)-1,3-dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 101526729
(5S,9'aS)-7'-methyl-9'a-phenyl-3,3'-bis(2,4,6-trimethylphenyl)spiro[4H-1,2-oxazole-5,8'-6,9-dihydro-5H-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine]
CID 102021508
(5S,9'aR)-7',9'a-dimethyl-3,3'-bis(2,4,6-trimethylphenyl)spiro[4H-1,2-oxazole-5,8'-6,9-dihydro-5H-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine]
CID 163168507

Frequently Asked Questions

What is the IUPAC name of 2,9,10-trimethyl-5,11-bis(2,4,6-trimethylphenyl)-3,13-dioxa-4,6,9,12-tetrazatricyclo[8.3.0.02,6]trideca-4,11-diene?
The IUPAC name of 2,9,10-trimethyl-5,11-bis(2,4,6-trimethylphenyl)-3,13-dioxa-4,6,9,12-tetrazatricyclo[8.3.0.02,6]trideca-4,11-diene (CID 14913500) is 2,9,10-trimethyl-5,11-bis(2,4,6-trimethylphenyl)-3,13-dioxa-4,6,9,12-tetrazatricyclo[8.3.0.02,6]trideca-4,11-diene.
What is the SMILES notation for 2,9,10-trimethyl-5,11-bis(2,4,6-trimethylphenyl)-3,13-dioxa-4,6,9,12-tetrazatricyclo[8.3.0.02,6]trideca-4,11-diene?
The canonical SMILES for 2,9,10-trimethyl-5,11-bis(2,4,6-trimethylphenyl)-3,13-dioxa-4,6,9,12-tetrazatricyclo[8.3.0.02,6]trideca-4,11-diene is Cc1cc(C)c(C2=NOC3(C)C4ON=C(c5c(C)cc(C)cc5C)C4(C)N(C)CCN23)c(C)c1.
What is the InChIKey of 2,9,10-trimethyl-5,11-bis(2,4,6-trimethylphenyl)-3,13-dioxa-4,6,9,12-tetrazatricyclo[8.3.0.02,6]trideca-4,11-diene?
The InChIKey is UWAQJKSGWDLXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-16-12-18(3)22(19(4)13-16)24-27(7)26(33-29-24)28(8)32(11-10-31(27)9)25(30-34-28)23-20(5)14-17(2)15-21(23)6/h12-15,26H,10-11H2,1-9H3.
What are the key properties of 2,9,10-trimethyl-5,11-bis(2,4,6-trimethylphenyl)-3,13-dioxa-4,6,9,12-tetrazatricyclo[8.3.0.02,6]trideca-4,11-diene?
2,9,10-trimethyl-5,11-bis(2,4,6-trimethylphenyl)-3,13-dioxa-4,6,9,12-tetrazatricyclo[8.3.0.02,6]trideca-4,11-diene has a molecular weight of 460.62 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9,10-trimethyl-5,11-bis(2,4,6-trimethylphenyl)-3,13-dioxa-4,6,9,12-tetrazatricyclo[8.3.0.02,6]trideca-4,11-diene is sourced from PubChem (CID 14913500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).